N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid

C21H27BrN2O8S — CID 163467323

IUPACN-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(OCC(O)CNC(C)C)c(Br)c2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25BrN2O4S.C2H2O4/c1-13(2)21-11-16(23)12-26-19-9-6-15(10-18(19)20)22-27(24,25)17-7-4-14(3)5-8-17;3-1(4)2(5)6/h4-10,13,16,21-23H,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBTRSQJIPFBMQFG-UHFFFAOYSA-N
MW547.42 g/mol
LogP2.45
Rot. Bonds9

About N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid

N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid (PubChem CID 163467323) has the molecular formula C21H27BrN2O8S and a molecular weight of 547.42 g/mol. Its IUPAC name is N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid.

Molecular Properties

Compound NameN-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid
PubChem CID163467323
Molecular FormulaC21H27BrN2O8S
Molecular Weight547.42 g/mol
Exact Mass546.07
IUPAC NameN-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(OCC(O)CNC(C)C)c(Br)c2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25BrN2O4S.C2H2O4/c1-13(2)21-11-16(23)12-26-19-9-6-15(10-18(19)20)22-27(24,25)17-7-4-14(3)5-8-17;3-1(4)2(5)6/h4-10,13,16,21-23H,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBTRSQJIPFBMQFG-UHFFFAOYSA-N
XLogP2.45
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.42
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14751793
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
CID 61499795
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-thiophen-3-ylacetamide
CID 70450416
3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 39361432
1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 70614510
N-(4-bromo-3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 169369936
1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 22419817
1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713214
2-ethoxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 56808508
N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide
CID 41476250
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636
N-(2-hydroxypropyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 78800316

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid?
The IUPAC name of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid (CID 163467323) is N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid.
What is the SMILES notation for N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid?
The canonical SMILES for N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid is Cc1ccc(S(=O)(=O)Nc2ccc(OCC(O)CNC(C)C)c(Br)c2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid?
The InChIKey is BTRSQJIPFBMQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O4S.C2H2O4/c1-13(2)21-11-16(23)12-26-19-9-6-15(10-18(19)20)22-27(24,25)17-7-4-14(3)5-8-17;3-1(4)2(5)6/h4-10,13,16,21-23H,11-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid?
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid has a molecular weight of 547.42 g/mol, XLogP of 2.45, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid is sourced from PubChem (CID 163467323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).